US8853207, Example-78

ID: ALA3644449

PubChem CID: 71815237

Max Phase: Preclinical

Molecular Formula: C20H16N4OS

Molecular Weight: 360.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2n[nH]c3c2Cc2sc(-c4ccc(N)nc4)cc2-3)cc1

Standard InChI:  InChI=1S/C20H16N4OS/c1-25-13-5-2-11(3-6-13)19-15-9-17-14(20(15)24-23-19)8-16(26-17)12-4-7-18(21)22-10-12/h2-8,10H,9H2,1H3,(H2,21,22)(H,23,24)

Standard InChI Key:  AHORVICCHQDIIL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 30  0  0  0  0  0  0  0  0999 V2000
    3.4179   -7.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9886   -6.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029   -4.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9144   -3.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1265   -2.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321   -2.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157   -3.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035   -4.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.3943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615   -1.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1750   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6731   -1.0323    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1366    0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9231    1.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7115    0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5639    0.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7465   -0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1341    0.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3347    1.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4449    2.4551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1477    2.9164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7600    2.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 12  1  0
 19 15  2  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3644449

   5-[6-(4-Methoxy-phenyl)-4,7-dihydro-1-thia-4,5-diaza-cyclopenta[a]pentalen-2-yl]-pyridin-2-ylamine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 360.44

Molecular Weight (Monoisotopic): 360.1045

AlogP: 4.36

#Rotatable Bonds: 3

Polar Surface Area: 76.82

Molecular Species: ZWITTERION

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -1.29

CX Basic pKa: 10.53

CX LogP: -1.09

CX LogD: -1.00

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.50

Np Likeness Score: -0.57

References

1.  (2014)  Heterocyclic pyrazole compounds, method for preparing the same and use thereof, 

Source

Source(1):

• BindingDB Database